Early Molecular Dynamics (MD) simulations to investigate diffusio-osmosis were performed by Ajdari & Bocquet [1]}, who made use of the Onsager relations (see e.g [2]}) to measure the diffusio-osmotic transport coefficient indirectly by measuring the excess solute flux due to an applied pressure gradient.
More recent simulations have used both equilibrium and non-equilibrium MD techniques to study diffusio-osmosis [3]}, [4]}, [5]}, [6]}.
In addition, there have been several reports on MD simulations of diffusiophoresis of colloids [7]}, [8]} and short polymers [9]}.
